N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide

C29H26N6O — CID 58172718

About N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide

N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide (PubChem CID 58172718) has the molecular formula C29H26N6O and a molecular weight of 481.61 g/mol. Its IUPAC name is N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
• PubChem CID: 58172718
• Molecular Formula: C29H26N6O
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.26
• IUPAC Name: N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
• SMILES: [2H]c1nc(Nc2cc(C(=O)Nc3cc(C)cc(-n4c([2H])cc(C)c4[2H])c3)ccc2C([2H])([2H])[2H])nc(-c2cccnc2)c1[2H]
• InChI: InChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i3D3,8D,11D,12D,18D
• InChIKey: XILUVNTTYYPCCU-ORXVIKMLSA-N
• XLogP: 6.25
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The IUPAC name of N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide (CID 58172718) is N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide.

What is the SMILES notation for N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The canonical SMILES for N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide is [2H]c1nc(Nc2cc(C(=O)Nc3cc(C)cc(-n4c([2H])cc(C)c4[2H])c3)ccc2C([2H])([2H])[2H])nc(-c2cccnc2)c1[2H].

What is the InChIKey of N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

The InChIKey is XILUVNTTYYPCCU-ORXVIKMLSA-N. The full InChI is InChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i3D3,8D,11D,12D,18D.

What are the key properties of N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide?

N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide has a molecular weight of 481.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-dideuterio-3-methylpyrrol-1-yl)-5-methylphenyl]-3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide is sourced from PubChem (CID 58172718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).